1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione

C27H26N2O5 — CID 110594949

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C27H26N2O5/c1-4-34-21-13-9-8-12-20(21)28-25-24(19-10-6-5-7-11-19)26(30)29(27(25)31)17-18-14-15-22(32-2)23(16-18)33-3/h5-16,28H,4,17H2,1-3H3
InChIKeyBVPSEBVWMYEJJR-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.49
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 110594949) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
PubChem CID110594949
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C27H26N2O5/c1-4-34-21-13-9-8-12-20(21)28-25-24(19-10-6-5-7-11-19)26(30)29(27(25)31)17-18-14-15-22(32-2)23(16-18)33-3/h5-16,28H,4,17H2,1-3H3
InChIKeyBVPSEBVWMYEJJR-UHFFFAOYSA-N
XLogP4.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414
3-(2-ethoxyanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594520
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110592758
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595834
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110588787
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-(2-ethoxyanilino)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586250
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587849
3-(2,5-dimethoxyanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594732

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione (CID 110594949) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is BVPSEBVWMYEJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-34-21-13-9-8-12-20(21)28-25-24(19-10-6-5-7-11-19)26(30)29(27(25)31)17-18-14-15-22(32-2)23(16-18)33-3/h5-16,28H,4,17H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).